Re: [Pw_forum] Species wise resolution of band structure

[庞瑞(PANG Rui)]

Dear Aditya
Just run projwfc.x on your wavefunction file of band structure, you can get the 
AO components of every kpoints. See PP/example05. 
 
Good luck
 
Pang Rui
 




--


庞瑞(PANG Rui)



South University of Science and Technology of China/Department of Physics

No.1088,Xueyuan Road, Shenzhen,Guangdong







 
 
 
-- Original --
From:  "Aditya Putatunda";
Date:  Wed, Oct 7, 2015 12:31 PM
To:  "PWSCF Forum"; 

Subject:  [Pw_forum] Species wise resolution of band structure

 
Dear all,


I  am interested in examining the band crossings in BiFeO3 and observe the  
effects of SOC on the same. But the band-structure I obtained seems too  
complicated to analyse the effects I expect.


Although pdos  helps a bit, but it's not accurate enough to understand the  
splittings/crossings/mixings across the k-point path. Can someone  explain me 
if there is any method in espresso (or maybe otherwise) to  break down the band 
structure into species and/or orbital contributions  calculated band-index wise?



It will be a great help.  Here are the two structures calculated on simplified 
structure (with GGA  and GGA+SOC respectively in the same 8-15ev energy range 
and dashed  line representing the Fermi level).



Thanks in advance,

-Aditya Putatunda

5th year Int. MSc student,
National Institute of Science Education and Research, Bhubaneswar,

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[Pw_forum] Non linear Uout=f( Uin) Self consistent Hubbard U determination

[Youssef]

Dear Quantum espresso Community,

I used to calculate the Uscf via  the method proposed by Cococcioni et 
al for several compounds and species, the method was very successful 
especially when systematically getting the linear behavior of Uin vs 
Uout (around Uscf of course), However I've noticed that nickel TMO  
represent always make an exception against this linearity, I wonder if 
the problem stem from the fact that  the studied d states are almost 
occupied (d8 for Ni)?


I have checked my inputs and everthing look find, I studied recently a 
pervoskite compound with multiple d state ions and get linear behavior 
for Mo and non linear one for Ni (see attached graph).


Thanks.

Youssef Aharbil,
Laboratory of Physics and Chemistry of Materials
Faculty of sciences Ben msik, Casablanca
Morocco
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[Pw_forum] How to set occupations numbers under OCCUPATIONS card

[Venkataramana Imandi]

Dear QE users,

I want to do total energy of isolated Iridium atom.
In case of occupations='from_input', how to give occupations numbers under
OCCUPATIONS card for Isolated Iridium atom (electronic configuration:
[Xe].4f^14.5d^7.6s^2) with considering nspin=2 option. I am new to QE
calculations.

Many many thanks in advance.

venkataramana
PhD student
IIT Bombay
Mumbai
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